Compile Data Set for Download or QSAR

Found 258 hits with Last Name = 'hicks' and Initial = 'mb'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267028 (CHEMBL4073525) Show SMILES Cc1cc(OCc2ccccc2)ccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C27H26F3NO4/c1-18-13-24(34-17-19-5-3-2-4-6-19)11-12-25(18)35-23-9-7-21(8-10-23)31-16-20(27(28,29)30)14-22(31)15-26(32)33/h2-13,20,22H,14-17H2,1H3,(H,32,33)/t20-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267031 (CHEMBL4079930) Show SMILES Cc1c(Cl)cccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C20H19ClF3NO3/c1-12-17(21)3-2-4-18(12)28-16-7-5-14(6-8-16)25-11-13(20(22,23)24)9-15(25)10-19(26)27/h2-8,13,15H,9-11H2,1H3,(H,26,27)/t13-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267009 (CHEMBL4089171) Show SMILES Cc1ccccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C20H20F3NO3/c1-13-4-2-3-5-18(13)27-17-8-6-15(7-9-17)24-12-14(20(21,22)23)10-16(24)11-19(25)26/h2-9,14,16H,10-12H2,1H3,(H,25,26)/t14-,16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267029 (CHEMBL4069191) Show SMILES COc1ccc(Oc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c(C)c1 |r| Show InChI InChI=1S/C21H22F3NO4/c1-13-9-18(28-2)7-8-19(13)29-17-5-3-15(4-6-17)25-12-14(21(22,23)24)10-16(25)11-20(26)27/h3-9,14,16H,10-12H2,1-2H3,(H,26,27)/t14-,16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267010 (CHEMBL4082395) Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c(C)c1 |r| Show InChI InChI=1S/C28H27F4NO3/c1-17-11-20(25-15-24(36-2)9-10-26(25)29)6-5-19(17)12-18-3-7-22(8-4-18)33-16-21(28(30,31)32)13-23(33)14-27(34)35/h3-11,15,21,23H,12-14,16H2,1-2H3,(H,34,35)/t21-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267117 (CHEMBL4060499) Show SMILES COc1ccc(F)c(Cc2cccc(Oc3ccc(cc3)N3C[C@H](C[C@H]3CC(O)=O)C(F)(F)F)c2C)c1 |r| Show InChI InChI=1S/C28H27F4NO4/c1-17-18(12-19-13-24(36-2)10-11-25(19)29)4-3-5-26(17)37-23-8-6-21(7-9-23)33-16-20(28(30,31)32)14-22(33)15-27(34)35/h3-11,13,20,22H,12,14-16H2,1-2H3,(H,34,35)/t20-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267030 (CHEMBL4090240) Show SMILES Cc1cccc(Oc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c1C |r| Show InChI InChI=1S/C21H22F3NO3/c1-13-4-3-5-19(14(13)2)28-18-8-6-16(7-9-18)25-12-15(21(22,23)24)10-17(25)11-20(26)27/h3-9,15,17H,10-12H2,1-2H3,(H,26,27)/t15-,17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267044 (CHEMBL4069764) Show SMILES Cc1ccccc1Cc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3NO2/c1-14-4-2-3-5-16(14)10-15-6-8-18(9-7-15)25-13-17(21(22,23)24)11-19(25)12-20(26)27/h2-9,17,19H,10-13H2,1H3,(H,26,27)/t17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267039 (CHEMBL4090766) Show SMILES Cc1ccccc1Cc1ccc(cc1)N1C[C@@H](F)C[C@H]1CC(O)=O |r| Show InChI InChI=1S/C20H22FNO2/c1-14-4-2-3-5-16(14)10-15-6-8-18(9-7-15)22-13-17(21)11-19(22)12-20(23)24/h2-9,17,19H,10-13H2,1H3,(H,23,24)/t17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267049 (CHEMBL4095599) Show SMILES C[C@H]1CCN([C@@H]1CC(O)=O)c1ccc(Cc2ccccc2C)cc1 |r| Show InChI InChI=1S/C21H25NO2/c1-15-5-3-4-6-18(15)13-17-7-9-19(10-8-17)22-12-11-16(2)20(22)14-21(23)24/h3-10,16,20H,11-14H2,1-2H3,(H,23,24)/t16-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267035 (CHEMBL4071899) Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2CCC[C@H]2CC(O)=O)c(C)c1 |r| Show InChI InChI=1S/C27H28FNO3/c1-18-14-21(25-17-24(32-2)11-12-26(25)28)8-7-20(18)15-19-5-9-22(10-6-19)29-13-3-4-23(29)16-27(30)31/h5-12,14,17,23H,3-4,13,15-16H2,1-2H3,(H,30,31)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267038 (CHEMBL4061093) Show SMILES C[C@H]1C[C@@H](CC(O)=O)N(C1)c1ccc(Cc2ccccc2C)cc1 |r| Show InChI InChI=1S/C21H25NO2/c1-15-11-20(13-21(23)24)22(14-15)19-9-7-17(8-10-19)12-18-6-4-3-5-16(18)2/h3-10,15,20H,11-14H2,1-2H3,(H,23,24)/t15-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267046 (CHEMBL4103729) Show SMILES OC(=O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C19H19Cl2NO3/c20-14-4-3-13(18(21)10-14)12-25-17-7-5-15(6-8-17)22-9-1-2-16(22)11-19(23)24/h3-8,10,16H,1-2,9,11-12H2,(H,23,24)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267066 (CHEMBL4067052) Show SMILES OC(=O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2F)cc1 |r| Show InChI InChI=1S/C18H18FNO3/c19-16-5-1-2-6-17(16)23-15-9-7-13(8-10-15)20-11-3-4-14(20)12-18(21)22/h1-2,5-10,14H,3-4,11-12H2,(H,21,22)/t14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267118 (CHEMBL4096887) Show SMILES Cc1ccccc1Cc1ccc(cc1)N1CCC[C@H]1CC(O)=O |r| Show InChI InChI=1S/C20H23NO2/c1-15-5-2-3-6-17(15)13-16-8-10-18(11-9-16)21-12-4-7-19(21)14-20(22)23/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,23)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267059 (CHEMBL4091552) Show SMILES Cc1ccccc1COc1ccc(cn1)N1CCC[C@H]1CC(O)=O |r| Show InChI InChI=1S/C19H22N2O3/c1-14-5-2-3-6-15(14)13-24-18-9-8-17(12-20-18)21-10-4-7-16(21)11-19(22)23/h2-3,5-6,8-9,12,16H,4,7,10-11,13H2,1H3,(H,22,23)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267047 (CHEMBL4078852) Show SMILES Cc1ccccc1Oc1ccc(cc1)N1CCC[C@H]1CC(O)=O |r| Show InChI InChI=1S/C19H21NO3/c1-14-5-2-3-7-18(14)23-17-10-8-15(9-11-17)20-12-4-6-16(20)13-19(21)22/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H,21,22)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267064 (CHEMBL4070703) Show SMILES OC(=O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2)cc1 |r| Show InChI InChI=1S/C18H19NO3/c20-18(21)13-15-5-4-12-19(15)14-8-10-17(11-9-14)22-16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2,(H,20,21)/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267045 (CHEMBL4063889) Show SMILES CO[C@H]1C[C@@H](CC(O)=O)N(C1)c1ccc(Oc2ccccc2C)cc1 |r| Show InChI InChI=1S/C20H23NO4/c1-14-5-3-4-6-19(14)25-17-9-7-15(8-10-17)21-13-18(24-2)11-16(21)12-20(22)23/h3-10,16,18H,11-13H2,1-2H3,(H,22,23)/t16-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267048 (CHEMBL4075190) Show SMILES Cc1ccccc1Cc1ccc(cc1)N1CCC[C@@]1(C)CC(O)=O |r| Show InChI InChI=1S/C21H25NO2/c1-16-6-3-4-7-18(16)14-17-8-10-19(11-9-17)22-13-5-12-21(22,2)15-20(23)24/h3-4,6-11H,5,12-15H2,1-2H3,(H,23,24)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267021 (CHEMBL4091669) Show SMILES Cc1ccccc1Cc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)c1ccccc1 |r| Show InChI InChI=1S/C26H27NO2/c1-19-7-5-6-10-22(19)15-20-11-13-24(14-12-20)27-18-23(16-25(27)17-26(28)29)21-8-3-2-4-9-21/h2-14,23,25H,15-18H2,1H3,(H,28,29)/t23-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267113 (CHEMBL4105565) Show SMILES Cc1ccccc1C(=O)c1ccc(cc1)N1CCC[C@H]1CC(O)=O |r| Show InChI InChI=1S/C20H21NO3/c1-14-5-2-3-7-18(14)20(24)15-8-10-16(11-9-15)21-12-4-6-17(21)13-19(22)23/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,23)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50586268 (CHEMBL5079148) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586273 (CHEMBL5093219) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)-c1cnn(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM287851 (8-morpholin-4-yl-6- (6,7,8,9-tetrahydro-5H- benzo[...) Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 Show InChI InChI=1S/C28H30N4O2/c33-28(22-9-7-20-4-1-2-5-21(20)8-10-22)32-19-23-6-3-13-29-27(23)30-25-12-11-24(18-26(25)32)31-14-16-34-17-15-31/h1-6,11-13,18,22H,7-10,14-17,19H2,(H,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412515 (US10399972, Example 6) Show SMILES Fc1cnc2Nc3ccc(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1C[C@@H]2C[C@H]1CO2 |r| Show InChI InChI=1S/C25H27F4N5O2/c26-17-7-16-11-34(24(35)15-3-5-32(6-4-15)14-25(27,28)29)22-9-18(33-12-20-8-19(33)13-36-20)1-2-21(22)31-23(16)30-10-17/h1-2,7,9-10,15,19-20H,3-6,8,11-14H2,(H,30,31)/t19-,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM416044 (US10442819, Example 191 | US10442819, Example 192) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,TLB:24:27:33.34:30.31,(-6.84,-6.23,;-5.37,-5.78,;-4.24,-6.83,;-5.03,-4.28,;-3.55,-3.82,;-2.42,-4.87,;-.95,-4.42,;-.61,-2.92,;-1.74,-1.87,;-3.21,-2.32,;.86,-2.46,;1.99,-3.51,;1.2,-.96,;;,1.54,;-1.43,2.1,;-1.66,3.63,;-.46,4.59,;.97,4.02,;1.2,2.5,;2.71,2.16,;3.37,.77,;4.91,.89,;5.78,-.39,;5.11,-1.77,;3.57,-1.89,;2.71,-.62,;5.98,-3.05,;6.16,-4.49,;7.5,-5.2,;9.04,-4.65,;8.93,-3.23,;7.33,-3.79,;6.93,-5.71,;7.31,-6.87,)| Show InChI InChI=1S/C28H36N4O3/c1-18(2)35-23-9-5-19(6-10-23)28(33)32-15-20-4-3-13-29-27(20)30-25-12-8-21(14-26(25)32)31-16-24-11-7-22(31)17-34-24/h3-4,8,12-14,18-19,22-24H,5-7,9-11,15-17H2,1-2H3,(H,29,30)/t19-,22?,23-,24?	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586263 (CHEMBL5089035) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM416155 (6-{[trans-4-(1- methylethoxy)cyclohexyl]car- bonyl...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,wU:7.10,29.33,wD:4.3,31.34,THB:24:27:32.33:30,(6.2,5.88,;5.43,4.54,;6.2,3.21,;3.89,4.54,;3.12,3.21,;1.58,3.21,;.81,1.88,;1.58,.54,;3.12,.54,;3.89,1.88,;.81,-.79,;-.73,-.79,;1.58,-2.12,;3.12,-2.12,;4.08,-3.33,;5.55,-2.87,;6.68,-3.92,;6.34,-5.42,;4.87,-5.88,;3.74,-4.83,;2.35,-5.5,;.97,-4.83,;-.16,-5.88,;-1.64,-5.42,;-1.98,-3.92,;-.85,-2.87,;.62,-3.33,;-3.47,-3.52,;-3.86,-2.04,;-5.2,-2.8,;-6.68,-2.41,;-4.8,-4.29,;-5.57,-5.63,;-5.96,-4.14,)| Show InChI InChI=1S/C27H34N4O3/c1-17(2)34-22-8-5-18(6-9-22)27(32)31-14-19-4-3-11-28-26(19)29-24-10-7-20(13-25(24)31)30-15-23-12-21(30)16-33-23/h3-4,7,10-11,13,17-18,21-23H,5-6,8-9,12,14-16H2,1-2H3,(H,28,29)/t18-,21-,22-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586267 (CHEMBL5081040) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)OC)N2c1ccc2Nc3ncccc3CN(C(=O)C3CCN(CC(F)(F)F)CC3)c2c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412522 (US10399972, Example 13 | US10399972, Example 14 | ...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(6.54,2.79,;6.19,4.29,;7.32,5.34,;4.72,4.74,;3.59,3.7,;2.12,4.15,;.99,3.1,;1.34,1.6,;2.81,1.15,;3.94,2.2,;.21,.55,;-1.26,1.01,;.55,-.95,;2.05,-1.29,;2.72,-2.68,;4.25,-2.56,;5.12,-3.83,;6.66,-3.72,;4.45,-5.22,;2.92,-5.34,;2.05,-4.07,;.55,-4.41,;-.65,-3.45,;-1.99,-4.22,;-3.32,-3.45,;-3.32,-1.91,;-1.99,-1.14,;-.65,-1.91,;-4.66,-1.14,;-4.66,.4,;-5.99,1.17,;-5.59,-.32,;-6.77,-.68,;-5.99,-1.91,;-7.32,-1.14,;-7.32,.4,)| Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)/t18-,22?,23-,24?	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586274 (CHEMBL5075024) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2nccnc2Nc2ccc(cc12)C1CCOCC1 |r,wU:7.10,wD:4.3,(7.2,5.45,;6.11,4.36,;6.51,2.87,;4.62,4.76,;3.53,3.67,;2.04,4.07,;.96,2.98,;1.35,1.49,;2.84,1.09,;3.93,2.18,;.27,.4,;-1.22,.8,;.66,-1.09,;2.17,-1.43,;2.84,-2.81,;4.36,-2.7,;5.21,-3.97,;4.54,-5.34,;3.02,-5.45,;2.17,-4.18,;.67,-4.53,;-.53,-3.58,;-1.86,-4.34,;-3.2,-3.58,;-3.2,-2.04,;-1.86,-1.27,;-.53,-2.04,;-4.53,-1.27,;-5.86,-2.04,;-7.2,-1.27,;-7.2,.27,;-5.86,1.04,;-4.53,.27,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586268 (CHEMBL5079148) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586276 (CHEMBL5093059) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)C1COCCO1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586269 (CHEMBL5083385) Show SMILES [H][C@]12CN(c3ccc4Nc5ncccc5C(C)N(C(=O)[C@H]5CC[C@@H](CC5)OC(C)C)c4c3)[C@]([H])(CO1)C2 |r,wU:20.20,1.0,32.36,wD:23.27,(-5.47,2.53,;-5.86,1.04,;-4.53,.27,;-4.53,-1.27,;-3.2,-2.04,;-3.2,-3.58,;-1.86,-4.34,;-.53,-3.58,;.67,-4.53,;2.17,-4.18,;3.02,-5.45,;4.54,-5.34,;5.21,-3.97,;4.36,-2.7,;2.84,-2.81,;2.17,-1.43,;3.25,-.34,;.66,-1.09,;.27,.4,;-1.22,.8,;1.35,1.49,;.96,2.98,;2.04,4.07,;3.53,3.67,;3.93,2.18,;2.84,1.09,;4.62,4.76,;6.11,4.36,;7.2,5.45,;6.51,2.87,;-.53,-2.04,;-1.86,-1.27,;-5.86,-2.04,;-5.86,-3.58,;-7.2,-1.27,;-7.2,.27,;-6.26,-.55,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586266 (CHEMBL5077620) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(Cl)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(7.2,5.45,;6.11,4.36,;6.51,2.87,;4.62,4.76,;3.53,3.67,;2.04,4.07,;.96,2.98,;1.35,1.49,;2.84,1.09,;3.93,2.18,;.27,.4,;-1.22,.8,;.66,-1.09,;2.17,-1.43,;2.84,-2.81,;4.36,-2.7,;5.21,-3.97,;6.75,-3.97,;4.54,-5.34,;3.02,-5.45,;2.17,-4.18,;.67,-4.53,;-.53,-3.58,;-1.86,-4.34,;-3.2,-3.58,;-3.2,-2.04,;-1.86,-1.27,;-.53,-2.04,;-4.53,-1.27,;-5.86,-2.04,;-7.2,-1.27,;-6.43,.07,;-5.54,-1.06,;-4.53,.27,;-5.86,1.04,;-7.2,.27,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412546 ((8-(1,4-dioxan-2-yl)-9- fluoro-5,11-dihydro-6H- be...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)C1COCCO1 |r| Show InChI InChI=1S/C25H30FN3O5/c1-15(2)34-17-5-6-22(33-13-17)25(30)29-12-16-4-3-7-27-24(16)28-20-11-19(26)18(10-21(20)29)23-14-31-8-9-32-23/h3-4,7,10-11,15,17,22-23H,5-6,8-9,12-14H2,1-2H3,(H,27,28)/t17-,22+,23?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM415949 (6-{[trans-4-(1- methylethoxy)cyclohexyl]- carbonyl...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r,wU:4.3,wD:7.10,(3.77,6.54,;3,5.21,;1.46,5.21,;3.77,3.88,;3,2.54,;3.77,1.21,;3,-.12,;1.46,-.12,;.69,1.21,;1.46,2.54,;.69,-1.46,;-.85,-1.46,;1.46,-2.79,;3,-2.79,;3.96,-4,;5.43,-3.54,;6.56,-4.59,;6.22,-6.09,;4.75,-6.54,;3.62,-5.5,;2.23,-6.17,;.84,-5.5,;-.29,-6.54,;-1.76,-6.09,;-2.1,-4.59,;-.97,-3.54,;.5,-4,;-3.59,-4.19,;-3.99,-2.7,;-5.47,-2.3,;-6.56,-3.39,;-6.16,-4.88,;-4.68,-5.28,)| Show InChI InChI=1S/C26H34N4O3/c1-18(2)33-22-8-5-19(6-9-22)26(31)30-17-20-4-3-11-27-25(20)28-23-10-7-21(16-24(23)30)29-12-14-32-15-13-29/h3-4,7,10-11,16,18-19,22H,5-6,8-9,12-15,17H2,1-2H3,(H,27,28)/t19-,22-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412571 (US10399972, Example 62 | [9-fluoro-8-(2-oxa-5-azab...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(6.06,11.28,;5.29,12.61,;6.06,13.94,;3.75,12.61,;2.98,11.28,;1.44,11.28,;.67,9.94,;1.44,8.61,;2.98,8.61,;3.75,9.94,;.67,7.28,;-.87,7.28,;1.44,5.94,;2.98,5.94,;3.94,4.74,;5.41,5.19,;6.54,4.14,;6.2,2.64,;4.72,2.19,;3.59,3.24,;2.21,2.57,;.82,3.24,;-.31,2.19,;-1.78,2.64,;-2.91,1.6,;-2.12,4.14,;-.99,5.19,;.48,4.74,;-3.59,4.6,;-4.72,3.55,;-6.2,4.01,;-5.25,5.78,;-4.94,4.48,;-3.94,6.1,;-5.41,6.55,;-6.54,5.51,)| Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-21-8-5-18(6-9-21)28(34)33-14-19-4-3-11-30-27(19)31-24-12-23(29)25(13-26(24)33)32-15-22-10-7-20(32)16-35-22/h3-4,11-13,17-18,20-22H,5-10,14-16H2,1-2H3,(H,30,31)/t18-,20?,21-,22?	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM415726 ((8-(1,4-dioxan-2-yl)-5,11- dihydro-6H-benzo[b]pyri...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1COCCO1 |r| Show InChI InChI=1S/C25H31N3O5/c1-16(2)33-19-6-8-22(32-14-19)25(29)28-13-18-4-3-9-26-24(18)27-20-7-5-17(12-21(20)28)23-15-30-10-11-31-23/h3-5,7,9,12,16,19,22-23H,6,8,10-11,13-15H2,1-2H3,(H,26,27)/t19-,22+,23?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM416173 (6-{[trans-4-(1- methylethoxy)cyclohexyl]car- bonyl...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2(C1)CCCOC2 |r,wU:7.10,wD:4.3,(7.13,5.88,;6.36,4.54,;7.13,3.21,;4.82,4.54,;4.05,3.21,;2.51,3.21,;1.74,1.88,;2.51,.54,;4.05,.54,;4.82,1.88,;1.74,-.79,;.2,-.79,;2.51,-2.12,;4.05,-2.12,;5.01,-3.33,;6.48,-2.87,;7.61,-3.92,;7.27,-5.42,;5.8,-5.88,;4.67,-4.83,;3.28,-5.5,;1.9,-4.83,;.77,-5.88,;-.7,-5.42,;-1.05,-3.92,;.08,-2.87,;1.55,-3.33,;-2.54,-3.52,;-3.31,-2.19,;-4.64,-2.96,;-3.87,-4.29,;-5.73,-4.05,;-7.22,-3.65,;-7.61,-2.16,;-6.52,-1.07,;-5.04,-1.47,)| Show InChI InChI=1S/C29H38N4O3/c1-20(2)36-24-9-6-21(7-10-24)28(34)33-16-22-5-3-13-30-27(22)31-25-11-8-23(15-26(25)33)32-17-29(18-32)12-4-14-35-19-29/h3,5,8,11,13,15,20-21,24H,4,6-7,9-10,12,14,16-19H2,1-2H3,(H,30,31)/t21-,24-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412572 (US10399972, Example 63 | [7-fluoro-8-(2-oxa-5-azab...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(N3CC4CCC3CO4)c(F)c12 |r,wU:7.10,wD:4.3,(6.06,11.28,;5.29,12.61,;6.06,13.94,;3.75,12.61,;2.98,11.28,;1.44,11.28,;.67,9.94,;1.44,8.61,;2.98,8.61,;3.75,9.94,;.67,7.28,;-.87,7.28,;1.44,5.94,;2.98,5.94,;3.94,4.74,;5.41,5.19,;6.54,4.14,;6.2,2.64,;4.72,2.19,;3.59,3.24,;2.21,2.57,;.82,3.24,;-.31,2.19,;-1.78,2.64,;-2.12,4.14,;-3.59,4.6,;-4.72,3.55,;-6.2,4.01,;-5.25,5.78,;-4.94,4.48,;-3.94,6.1,;-5.41,6.55,;-6.54,5.51,;-.99,5.19,;-1.34,6.69,;.48,4.74,)| Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-21-8-5-18(6-9-21)28(34)33-14-19-4-3-13-30-27(19)31-23-11-12-24(25(29)26(23)33)32-15-22-10-7-20(32)16-35-22/h3-4,11-13,17-18,20-22H,5-10,14-16H2,1-2H3,(H,30,31)/t18-,20?,21-,22?	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586265 (CHEMBL5069783) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(C)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(7.2,5.45,;6.11,4.36,;6.51,2.87,;4.62,4.76,;3.53,3.67,;2.04,4.07,;.96,2.98,;1.35,1.49,;2.84,1.09,;3.93,2.18,;.27,.4,;-1.22,.8,;.66,-1.09,;2.17,-1.43,;2.84,-2.81,;4.36,-2.7,;5.21,-3.97,;6.75,-3.97,;4.54,-5.34,;3.02,-5.45,;2.17,-4.18,;.67,-4.53,;-.53,-3.58,;-1.86,-4.34,;-3.2,-3.58,;-3.2,-2.04,;-1.86,-1.27,;-.53,-2.04,;-4.53,-1.27,;-5.86,-2.04,;-7.2,-1.27,;-6.43,.07,;-5.54,-1.06,;-4.53,.27,;-5.86,1.04,;-7.2,.27,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	113	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586271 (CHEMBL5093800) Show SMILES [H][C@]12CN(c3cc4N(Cc5cccnc5Nc4cn3)C(=O)[C@H]3CC[C@@H](CC3)OC(C)C)[C@]([H])(CO1)C2 |r,wU:21.23,1.0,31.35,wD:24.30,(-5.47,2.53,;-5.86,1.04,;-4.53,.27,;-4.53,-1.27,;-3.2,-2.04,;-1.86,-1.27,;-.53,-2.04,;.66,-1.09,;2.17,-1.43,;2.84,-2.81,;4.36,-2.7,;5.21,-3.97,;4.54,-5.34,;3.02,-5.45,;2.17,-4.18,;.67,-4.53,;-.53,-3.58,;-1.86,-4.34,;-3.2,-3.58,;.27,.4,;-1.22,.8,;1.35,1.49,;.96,2.98,;2.04,4.07,;3.53,3.67,;3.93,2.18,;2.84,1.09,;4.62,4.76,;6.11,4.36,;7.2,5.45,;6.51,2.87,;-5.86,-2.04,;-5.86,-3.58,;-7.2,-1.27,;-7.2,.27,;-6.26,-.55,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	116	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586275 (CHEMBL5080509) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2cnc(cc12)C1COCCO1 |r,wU:7.10,wD:4.3,(7.2,5.45,;6.11,4.36,;6.51,2.87,;4.62,4.76,;3.53,3.67,;2.04,4.07,;.96,2.98,;1.35,1.49,;2.84,1.09,;3.93,2.18,;.27,.4,;-1.22,.8,;.66,-1.09,;2.17,-1.43,;2.84,-2.81,;4.36,-2.7,;5.21,-3.97,;4.54,-5.34,;3.02,-5.45,;2.17,-4.18,;.67,-4.54,;-.53,-3.58,;-1.86,-4.34,;-3.2,-3.58,;-3.2,-2.04,;-1.86,-1.27,;-.53,-2.04,;-4.53,-1.27,;-4.53,.27,;-5.86,1.04,;-7.2,.27,;-7.2,-1.27,;-5.86,-2.04,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	181	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586270 (CHEMBL5084182) Show SMILES [H][C@]12CN(c3ccc4Nc5ncncc5CN(C(=O)[C@H]5CC[C@@H](CC5)OC(C)C)c4c3)[C@]([H])(CO1)C2 |r,wU:19.19,1.0,31.35,wD:22.26,(-5.47,2.53,;-5.86,1.04,;-4.53,.27,;-4.53,-1.27,;-3.2,-2.04,;-3.2,-3.58,;-1.86,-4.34,;-.53,-3.58,;.67,-4.53,;2.17,-4.18,;3.02,-5.45,;4.54,-5.34,;5.21,-3.97,;4.36,-2.7,;2.84,-2.81,;2.17,-1.43,;.66,-1.09,;.27,.4,;-1.22,.8,;1.35,1.49,;.96,2.98,;2.04,4.07,;3.53,3.67,;3.93,2.18,;2.84,1.09,;4.62,4.76,;6.11,4.36,;7.2,5.45,;6.51,2.87,;-.53,-2.04,;-1.86,-1.27,;-5.86,-2.04,;-5.86,-3.58,;-7.2,-1.27,;-7.2,.27,;-6.26,-.55,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	197	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586272 (CHEMBL5083571) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2cnn(CC3CCOCC3)c12 |r,wU:7.10,wD:4.3,(7.03,5.45,;5.94,4.36,;6.34,2.87,;4.45,4.76,;3.36,3.67,;1.88,4.07,;.79,2.98,;1.19,1.49,;2.67,1.09,;3.76,2.18,;.1,.4,;-1.39,.8,;.49,-1.09,;2,-1.43,;2.67,-2.81,;4.19,-2.7,;5.04,-3.97,;4.37,-5.34,;2.85,-5.45,;2,-4.18,;.5,-4.53,;-.7,-3.58,;-2.17,-4.05,;-3.07,-2.81,;-2.17,-1.56,;-2.57,-.07,;-4.05,.33,;-5.14,-.76,;-6.63,-.36,;-7.03,1.12,;-5.94,2.21,;-4.45,1.81,;-.7,-2.04,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.39E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50244066 (CHEMBL4083365) Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2C[C@@H](C[C@@H]2CC(O)=O)C(F)(F)F)c(C)c1 |r| Show InChI InChI=1S/C28H27F4NO3/c1-17-11-20(25-15-24(36-2)9-10-26(25)29)6-5-19(17)12-18-3-7-22(8-4-18)33-16-21(28(30,31)32)13-23(33)14-27(34)35/h3-11,15,21,23H,12-14,16H2,1-2H3,(H,34,35)/t21-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50243975 (CHEMBL4080226) Show SMILES COc1cc(N2CC[C@@H](Oc3ccc(cc3)N3N=C([C@@H](C)[C@@H]3CC(O)=O)C(F)(F)F)[C@H](C)C2)c(Cl)cn1 |r,c:18| Show InChI InChI=1S/C25H28ClF3N4O4/c1-14-13-32(20-10-22(36-3)30-12-18(20)26)9-8-21(14)37-17-6-4-16(5-7-17)33-19(11-23(34)35)15(2)24(31-33)25(27,28)29/h4-7,10,12,14-15,19,21H,8-9,11,13H2,1-3H3,(H,34,35)/t14-,15+,19+,21-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars		n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50244066 (CHEMBL4083365) Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2C[C@@H](C[C@@H]2CC(O)=O)C(F)(F)F)c(C)c1 |r| Show InChI InChI=1S/C28H27F4NO3/c1-17-11-20(25-15-24(36-2)9-10-26(25)29)6-5-19(17)12-18-3-7-22(8-4-18)33-16-21(28(30,31)32)13-23(33)14-27(34)35/h3-11,15,21,23H,12-14,16H2,1-2H3,(H,34,35)/t21-,23-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of CYP2C8 (unknown origin)				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair

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